Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view

doi:10.1016/j.molliq.2020.112976

IMR OpenIR

	Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view
	Soleymanibrojeni, Mohammad 1,2; Shi, Hongwei 1; Liu, Fuchun 1; Han, En-Hou 1
通讯作者	Shi, Hongwei(hwshi@imr.ac.cn) ; Han, En-Hou(ehhan@imr.ac.cn)
	2020-06-01
发表期刊	JOURNAL OF MOLECULAR LIQUIDS
ISSN	0167-7322
卷号	307 页码:10
摘要	In this work, we used atomistic level simulations to study water molecules confined between an epoxy layer and alumina substrate. Water is responsible for many complex reactions at the interface of substrate, which makes understanding characteristic properties of water at this particular confinement essential. Three different confinement sizes were selected. The substrate is hydroxylated gamma alumina and the organic coating layer is constructed with epoxy molecules. Different properties such as density, mobility and displacement, intermolecular structures, power spectra, and hydrogen bond energy of water molecules were obtained. The results are studied in connection with the size of confinement. It is shown that the properties of water in this type of confinement are different from the bulk water and as the size of confinement decreases, some of the unique behaviors of water molecules are revealed. (C) 2020 Elsevier B.V. All rights reserved.
关键词	Water at interface Subdiffusion behavior Power spectra RDF SDF Hydrogen bond energy
资助者	National Natural Science Foundation of China
DOI	10.1016/j.molliq.2020.112976
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[51571202]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000536900800061
出版者	ELSEVIER
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/139179
专题	中国科学院金属研究所
通讯作者	Shi, Hongwei; Han, En-Hou
作者单位	1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,et al. Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view[J]. JOURNAL OF MOLECULAR LIQUIDS,2020,307:10.
APA	Soleymanibrojeni, Mohammad,Shi, Hongwei,Liu, Fuchun,&Han, En-Hou.(2020).Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view.JOURNAL OF MOLECULAR LIQUIDS,307,10.
MLA	Soleymanibrojeni, Mohammad,et al."Water in confinement of epoxy layer and hydroxylated (001) gamma-alumina: An atomistic simulation view".JOURNAL OF MOLECULAR LIQUIDS 307(2020):10.